General Information of the Compound
Compound ID
CP0493804
Compound Name
((2R,3R,4S)-2-ethyl-3-methyl-4-(methyl(phenyl)amino)-3,4-dihydroquinolin-1(2H)-yl)(4-methoxyphenyl)methanone
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Structure
Formula
C27H30N2O2
Molecular Weight
414.549
Canonical SMILES
CC[C@@H]1[C@@H](C)[C@H](N(C)c2ccccc2)c2ccccc2N1C(=O)c1ccc(OC)cc1
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InChI
InChI=1S/C27H30N2O2/c1-5-24-19(2)26(28(3)21-11-7-6-8-12-21)23-13-9-10-14-25(23)29(24)27(30)20-15-17-22(31-4)18-16-20/h6-19,24,26H,5H2,1-4H3/t19-,24-,26+/m1/s1
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InChIKey
XHTKSRRFPAXFNI-OXTYCOSGSA-N
Physicochemical Property
logP
5.9478
Rotatable Bonds
5
Heavy Atom Count
31
Polar Areas
32.78
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Complexity
31

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 44562602
ChEMBL ID
CHEMBL454669
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01877, P2Y purinoceptor 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 > 25000 nM
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